[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid

C26H26BF3N4O3 — CID 162573317

IUPAC[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(Cc1cccc(CCNC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H26BF3N4O3/c28-26(29,30)22-9-10-23(33-17-22)21(16-31)14-20-8-4-7-19(13-20)11-12-32-25(35)34-24(27(36)37)15-18-5-2-1-3-6-18/h1-10,13,17,21,24,36-37H,11-12,14-15H2,(H2,32,34,35)/t21?,24-/m0/s1
InChIKeyLPHSPAKJWVRNBB-FHZUCYEKSA-N
MW510.33 g/mol
LogP3.42
Rot. Bonds10

About [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid

[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid (PubChem CID 162573317) has the molecular formula C26H26BF3N4O3 and a molecular weight of 510.33 g/mol. Its IUPAC name is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid
PubChem CID162573317
Molecular FormulaC26H26BF3N4O3
Molecular Weight510.33 g/mol
Exact Mass510.21
IUPAC Name[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(Cc1cccc(CCNC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H26BF3N4O3/c28-26(29,30)22-9-10-23(33-17-22)21(16-31)14-20-8-4-7-19(13-20)11-12-32-25(35)34-24(27(36)37)15-18-5-2-1-3-6-18/h1-10,13,17,21,24,36-37H,11-12,14-15H2,(H2,32,34,35)/t21?,24-/m0/s1
InChIKeyLPHSPAKJWVRNBB-FHZUCYEKSA-N
XLogP3.42
TPSA118.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 150877311
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 151009689
3-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 104571555
[(1R)-1-[2-[3-[1-cyano-1-(1,2,4-triazol-1-yl)propan-2-yl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174136187
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
N-(2-phenylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 17440632
3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981954
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
1-[2-(3-hydroxyphenyl)ethyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 110924433
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
CID 174135679

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid (CID 162573317) is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid is N#CC(Cc1cccc(CCNC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid?
The InChIKey is LPHSPAKJWVRNBB-FHZUCYEKSA-N. The full InChI is InChI=1S/C26H26BF3N4O3/c28-26(29,30)22-9-10-23(33-17-22)21(16-31)14-20-8-4-7-19(13-20)11-12-32-25(35)34-24(27(36)37)15-18-5-2-1-3-6-18/h1-10,13,17,21,24,36-37H,11-12,14-15H2,(H2,32,34,35)/t21?,24-/m0/s1.
What are the key properties of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid has a molecular weight of 510.33 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 162573317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).